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PTEROSOR
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QuAcK
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QuAcK
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molecule.H2
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basis correction
2019-07-09 16:17:10 +02:00
# nAt nEla nElb nCore nRyd
lda centered
2020-03-29 18:34:09 +02:00
2 1 1 0 0
removing examples
2019-03-19 10:18:03 +01:00
# Znuc x y z
lda centered
2020-03-29 18:34:09 +02:00
H 0.0 0.0 0.0
H 0.0 0.0 1.4
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